| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5077671
Max Phase: Preclinical
Molecular Formula: C37H35F3N2O5
Molecular Weight: 644.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)OCC(=O)N(C)C)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
Standard InChI: InChI=1S/C37H35F3N2O5/c1-4-46-36(45)42-20-28-17-30(42)19-32(28)23-5-7-24(8-6-23)33-18-27(35(44)47-21-34(43)41(2)3)16-26-15-25(11-14-31(26)33)22-9-12-29(13-10-22)37(38,39)40/h5-16,18,28,30,32H,4,17,19-21H2,1-3H3/t28-,30-,32-/m1/s1
Standard InChI Key: XNOYVYCAPKAUIP-BHYWQNONSA-N
Associated Targets(Human)
Sigma intracellular receptor 2 973 Activities
Serotonin 1d (5-HT1d) receptor 2897 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 2c (5-HT2c) receptor 11471 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Carboxylesterase 379 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 644.69 | Molecular Weight (Monoisotopic): 644.2498 | AlogP: 7.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.90 | CX LogD: 6.90 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.19 | Np Likeness Score: -0.53 |
References
| 1. Wen Z, Salmaso V, Jung YH, Phung NB, Gopinatth V, Shah Q, Patterson AT, Randle JCR, Chen Z, Salvemini D, Lieberman DI, Whitehead GS, Karcz TP, Cook DN, Jacobson KA.. (2022) Bridged Piperidine Analogues of a High Affinity Naphthalene-Based P2Y14R Antagonist., 65 (4.0): [PMID:35113556] [10.1021/acs.jmedchem.1c01964] |
Source
Source(1):